MMsINC Database Search


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MMsINC code: MMs00967792

Type: Neutral
Formula: C₂₂H₂₆ClN₃O

SMILES:

Clc1ccc(N2C(N3C(CCC3)C2=O)c2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C22H26ClN3O/c1-3-24(4-2)18-11-7-16(8-12-18)21-25-15-5-6-20(25)22(27)26(21)19-13-9-17(23)10-14-19/h7-14,20-21H,3-6,15H2,1-2H3/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.781 kcal/mol

Physical Properties
Molecular Weight: 383.923 g/mol	logS: -5.04484	SlogP: 4.7915	Reactive groups: 0

Topological Properties
Globularity: 0.0981199	Sterimol/B1: 2.84826	Sterimol/B2: 3.314	Sterimol/B3: 4.69689
Sterimol/B4: 10.2603	Sterimol/L: 14.001

Surface and Volume Properties
Accessible surface: 635.963	Positive charged surface: 387.552	Negative charged surface: 248.411	Volume: 377.125
Hydrophobic surface: 550.719	Hydrophilic surface: 85.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.